Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | A1 | 2785 | 2633 | 5 | A1 | 2628 | |||
2 | A1 | 2769 | 2618 | 8 | A1 | 2610 | |||
3 | A1 | 2059 | 1947 | 103 | A1 | 1844 | |||
4 | A1 | 1234 | 1167 | 41 | A1 | 1126 | |||
5 | A1 | 1055 | 997 | 12 | A1 | 985 | |||
6 | A1 | 840 | 795 | -4 | A1 | 799 | |||
7 | A1 | 735 | 695 | -7 | A1 | 702 | |||
8 | A2 | 1512 | 1429 | ||||||
9 | A2 | 872 | 825 | ||||||
10 | B1 | 2010 | 1901 | ||||||
11 | B1 | 1079 | 1020 | ||||||
12 | B1 | 784 | 742 | 1 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 643 | 608 | 368 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2762 | 2611 | 1 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1758 | 1662 | ||||||
16 | B2 | 831 | 786 | -250 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 736 | 695 | -90 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 495 | 468 | -132 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2770 | 2619 | 9 | E | 2610 | |||
20 | E | 2015 | 1905 | 105 | E | 1800 | |||
21 | E | 1617 | 1529 | -105 | E | 1634 | |||
22 | E | 1142 | 1080 | -329 | E | 1409 | |||
23 | E | 975 | 922 | -114 | E | 1036 | |||
24 | E | 937 | 886 | -6 | E | 892 | |||
25 | E | 824 | 779 | 69 | E | 710 | |||
26 | E | 658 | 622 | 4 | E | 618 | |||
27 | E | 600 | 568 |
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.